Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 03:36:10 UTC |
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Updated at | 2022-09-06 03:36:10 UTC |
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NP-MRD ID | NP0225008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-c-hydroxycarbonimidoyl]propyl}-c-hydroxycarbonimidoyl)-2-sulfanylethyl]-c-hydroxycarbonimidoyl}propyl)-c-hydroxycarbonimidoyl]-2-sulfanylethyl}-c-hydroxycarbonimidoyl)butanoic acid |
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Description | 2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid is a very strong basic compound (based on its pKa). |
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Structure | NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(O)=O)C(O)=O)C(O)=O)C(O)=O InChI=1S/C24H38N6O13S3/c25-10(21(36)37)1-4-16(31)26-13(7-44)19(34)29-11(22(38)39)2-5-17(32)27-14(8-45)20(35)30-12(23(40)41)3-6-18(33)28-15(9-46)24(42)43/h10-15,44-46H,1-9,25H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43) |
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Synonyms | Value | Source |
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2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoate | Generator | 2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoate | Generator | 2-Amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acid | Generator |
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Chemical Formula | C24H38N6O13S3 |
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Average Mass | 714.7800 Da |
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Monoisotopic Mass | 714.16590 Da |
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IUPAC Name | 2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid |
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Traditional Name | 2-amino-4-({1-[(1-carboxy-3-{[1-({1-carboxy-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propyl}carbamoyl)-2-sulfanylethyl]carbamoyl}propyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(O)=O)C(O)=O)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C24H38N6O13S3/c25-10(21(36)37)1-4-16(31)26-13(7-44)19(34)29-11(22(38)39)2-5-17(32)27-14(8-45)20(35)30-12(23(40)41)3-6-18(33)28-15(9-46)24(42)43/h10-15,44-46H,1-9,25H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43) |
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InChI Key | OPCLZWNZCCLVQX-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Peptides |
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Alternative Parents | |
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Substituents | - Alpha peptide
- Tetracarboxylic acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Cysteine or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Amino acid or derivatives
- Amino acid
- Alkylthiol
- Carboximidic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary aliphatic amine
- Organosulfur compound
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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